tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate

C34H43FN2O6 — CID 144778237

About tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate

tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate (PubChem CID 144778237) has the molecular formula C34H43FN2O6 and a molecular weight of 594.72 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate
• PubChem CID: 144778237
• Molecular Formula: C34H43FN2O6
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.31
• IUPAC Name: tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate
• SMILES: COCCNc1cc(COc2ccccc2CC(=O)OC(C)(C)C)cc(-c2cccc(CNC(=O)OC(C)(C)C)c2F)c1
• InChI: InChI=1S/C34H43FN2O6/c1-33(2,3)42-30(38)20-24-11-8-9-14-29(24)41-22-23-17-26(19-27(18-23)36-15-16-40-7)28-13-10-12-25(31(28)35)21-37-32(39)43-34(4,5)6/h8-14,17-19,36H,15-16,20-22H2,1-7H3,(H,37,39)
• InChIKey: LCZWFIQAEOLAQH-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate?

The IUPAC name of tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate (CID 144778237) is tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate?

The canonical SMILES for tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate is COCCNc1cc(COc2ccccc2CC(=O)OC(C)(C)C)cc(-c2cccc(CNC(=O)OC(C)(C)C)c2F)c1.

What is the InChIKey of tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate?

The InChIKey is LCZWFIQAEOLAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN2O6/c1-33(2,3)42-30(38)20-24-11-8-9-14-29(24)41-22-23-17-26(19-27(18-23)36-15-16-40-7)28-13-10-12-25(31(28)35)21-37-32(39)43-34(4,5)6/h8-14,17-19,36H,15-16,20-22H2,1-7H3,(H,37,39).

What are the key properties of tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate?

tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate has a molecular weight of 594.72 g/mol, XLogP of 7.04, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 144778237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).